MMsINC Database Search


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MMsINC code: MMs00735016

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1ccccc1COc1cc(ccc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H18ClNO3/c1-25-18-11-9-17(10-12-18)23-21(24)15-6-4-7-19(13-15)26-14-16-5-2-3-8-20(16)22/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.402 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -5.95782	SlogP: 5.4463	Reactive groups: 0

Topological Properties
Globularity: 0.00929078	Sterimol/B1: 2.54073	Sterimol/B2: 2.91204	Sterimol/B3: 3.19214
Sterimol/B4: 7.76974	Sterimol/L: 20.8764

Surface and Volume Properties
Accessible surface: 642.284	Positive charged surface: 354.16	Negative charged surface: 288.124	Volume: 345
Hydrophobic surface: 591.087	Hydrophilic surface: 51.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.